{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T16:06:10Z","timestamp":1772121970038,"version":"3.50.1"},"reference-count":37,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2007,12,12]],"date-time":"2007-12-12T00:00:00Z","timestamp":1197417600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Proteins"],"published-print":{"date-parts":[[2008,5,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>\u03ba\u2010Hefutoxin1 is a K<jats:sup>+<\/jats:sup> channel\u2010blocking toxin from the scorpion Heterometrus fluvipes. It is a 22\u2010residue protein that adapts a novel fold of two parallel helices linked by two disulfide bridges without \u03b2\u2010sheets. Recognition of interactions of \u03ba\u2010Hefutoxin1 with the voltage\u2010gated potassium channels, Kv1.1, Kv1.2, and Kv1.3, was studied by 3D\u2010Dock software package. All structures of \u03ba\u2010Hefutoxin1 were considered during the simulations, which indicated that even small changes in the structure of \u03ba\u2010Hefutoxin1 considerably affected both the recognition and the binding between \u03ba\u2010Hefutoxin1 and the Kv1 channels. \u03ba\u2010Hefutoxin1 is located around the extracellular part of the Kv1 channels, making contacts with its helices. Lys 19, Tyr 5, Arg 6, Trp 9, or Arg 10 in the toxin and residues Asp 402, His 404, Thr 407,Gly 401, and Asp 386 in each subunit of the Kv potassium channel are the key residues for the toxin\u2010channel recognition. Moreover, the simulation result demonstrates that the hydrophobic interactions are important in interaction of negatively charged toxins with potassium channels. The results of our docking\/molecular dynamics simulations indicate that our 3D model structure of the \u03ba\u2010Hefutoxin1\u2010complex is both reasonable and acceptable and could be helpful for smarter drug design and the blocking agents of Kv1 channels. Proteins 2008. \u00a9 2007 Wiley\u2010Liss, Inc.<\/jats:p>","DOI":"10.1002\/prot.21833","type":"journal-article","created":{"date-parts":[[2007,12,12]],"date-time":"2007-12-12T18:16:48Z","timestamp":1197483408000},"page":"1441-1449","source":"Crossref","is-referenced-by-count":8,"title":["The investigation of interactions of \u03ba\u2010Hefutoxin1 with the voltage\u2010gated potassium channels: A computational simulation"],"prefix":"10.1002","volume":"71","author":[{"given":"M.","family":"Zarrabi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"H.","family":"Naderi\u2010Manesh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2007,12,12]]},"reference":[{"key":"e_1_2_5_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1367-5931(99)00068-X"},{"key":"e_1_2_5_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0896-6273(00)80865-X"},{"key":"e_1_2_5_4_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00249-002-0216-4"},{"key":"e_1_2_5_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0896-6273(00)81018-1"},{"key":"e_1_2_5_6_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.94.9.4430"},{"key":"e_1_2_5_7_2","doi-asserted-by":"publisher","DOI":"10.1159\/000259262"},{"key":"e_1_2_5_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1367-5931(99)80066-0"},{"key":"e_1_2_5_9_2","doi-asserted-by":"publisher","DOI":"10.1385\/1-59259-132-9:503"},{"key":"e_1_2_5_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/0163-7258(90)90040-9"},{"key":"e_1_2_5_11_2","first-page":"201","volume-title":"Perspectives in molecular toxinology","author":"Possani LD","year":"2002"},{"key":"e_1_2_5_12_2","doi-asserted-by":"publisher","DOI":"10.1023\/A:1017070801207"},{"key":"e_1_2_5_13_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0041-0101(00)00214-2"},{"key":"e_1_2_5_14_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0165-6147(03)00080-4"},{"key":"e_1_2_5_15_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M111258200"},{"key":"e_1_2_5_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(77)80200-3"},{"key":"e_1_2_5_17_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.280.5360.69"},{"key":"e_1_2_5_18_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.280.5360.106"},{"key":"e_1_2_5_19_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1993.1626"},{"key":"e_1_2_5_20_2","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/22.22.4673"},{"key":"e_1_2_5_21_2","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"e_1_2_5_22_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1997.1519"},{"key":"e_1_2_5_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20571"},{"key":"e_1_2_5_24_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1994.1334"},{"key":"e_1_2_5_25_2","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/8.2.127"},{"key":"e_1_2_5_26_2","doi-asserted-by":"publisher","DOI":"10.1007\/s008940100045"},{"key":"e_1_2_5_27_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"e_1_2_5_28_2","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360230807"},{"key":"e_1_2_5_29_2","volume-title":"Biomolecular simulations: the GROMOS96 manual and user guide","author":"van Gunsteren WF","year":"1996"},{"key":"e_1_2_5_30_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"e_1_2_5_31_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"e_1_2_5_32_2","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"e_1_2_5_33_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a038"},{"key":"e_1_2_5_34_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxicon.2004.03.024"},{"key":"e_1_2_5_35_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.340110407"},{"key":"e_1_2_5_36_2","doi-asserted-by":"publisher","DOI":"10.2174\/1381612043452776"},{"key":"e_1_2_5_37_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M311029200"},{"key":"e_1_2_5_38_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M413626200"}],"container-title":["Proteins: Structure, Function, and Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fprot.21833","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/prot.21833","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,15]],"date-time":"2023-10-15T12:27:35Z","timestamp":1697372855000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/prot.21833"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,12,12]]},"references-count":37,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2008,5,15]]}},"alternative-id":["10.1002\/prot.21833"],"URL":"https:\/\/doi.org\/10.1002\/prot.21833","archive":["Portico"],"relation":{},"ISSN":["0887-3585","1097-0134"],"issn-type":[{"value":"0887-3585","type":"print"},{"value":"1097-0134","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,12,12]]}}}